GENERAL INFO

Title: Cyhalothrin_gamma_CONF166_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452473
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1928.50141734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5375 -1.1434 2.2302 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5330 -228.9834 -164.2846 18.3229 13.2467 2.9399

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Energies

Energy Value Units
SCF Done: -1928.50141734 Eh
Zero-point correction 0.371830 Eh
Thermal correction to Energy 0.400798 Eh
Thermal correction to Enthalpy 0.401743 Eh
Thermal correction to Gibbs Free Energy 0.305884 Eh
Sum of electronic and zero-point Energies -1928.129587 Eh
Sum of electronic and thermal Energies -1928.100619 Eh
Sum of electronic and thermal Enthalpies -1928.099675 Eh
Sum of electronic and thermal Free Energies -1928.195533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5375 -1.1433 2.2302 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5330 -228.9834 -164.2846 18.3229 13.2467 2.9399

JOB |

Energies

Energy Value Units
SCF Done: -1928.50141734 Eh

Energy Value Units
HF -1928.5014173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5375 -1.1434 2.2302 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5330 -228.9835 -164.2846 18.3229 13.2467 2.9399

JOB |

Energies

Energy Value Units
SCF Done: -1928.50141734 Eh

Energy Value Units
HF -1928.5014173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5375 -1.1434 2.2302 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5330 -228.9835 -164.2846 18.3229 13.2467 2.9399

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1928.60601132 Eh

Energy Value Units
HF -1928.6060113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4567 -1.4006 2.1623 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8481 -227.8880 -164.2579 18.5284 12.9156 2.9913

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